n1nncn1 doesn't seem to be a valid SMILES - you're missing a H.
On Sep 24, 2010, at 6:25 AM, Egon Willighagen wrote:
> Hi all,
>
> I'm trying to match with SMARTS a SMILES against itself:
>
> SmilesParser sp = new SmilesParser(
> NoNotificationChemObjectBuilder.getInstance()
> );
> IMolecule mol = sp.parseSmiles("n1nncn1");
> SMARTSQueryTool tool = new SMARTSQueryTool("n1nncn1");
> if (tool.matches(mol)) {
> System.out.println("count: " + tool.countMatches());
> }
>
> But this returns 0 hits, instead of the 1 I except...
>
> What am I doing wrong here?
>
> Egon
>
> --
> Dr E.L. Willighagen
> Post-doc @ Uppsala University (only until 2010-09-30)
> Proteochemometrics / Bioclipse Group of Prof. Jarl Wikberg
> Homepage: http://egonw.github.com/
> LinkedIn: http://se.linkedin.com/in/egonw
> Blog: http://chem-bla-ics.blogspot.com/
> PubList: http://www.citeulike.org/user/egonw/tag/papers
>
> ------------------------------------------------------------------------------
> Nokia and AT&T present the 2010 Calling All Innovators-North America
> contest
> Create new apps & games for the Nokia N8 for consumers in U.S. and
> Canada
> $10 million total in prizes - $4M cash, 500 devices, nearly $6M in
> marketing
> Develop with Nokia Qt SDK, Web Runtime, or Java and Publish to Ovi
> Store
> http://p.sf.net/sfu/nokia-dev2dev
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----------------------------------------------------
Rajarshi Guha | NIH Chemical Genomics Center
http://www.rguha.net | http://ncgc.nih.gov
----------------------------------------------------
There's no problem so bad that you can't add some guilt to it to make
it worse.
-Calvin
------------------------------------------------------------------------------
Nokia and AT&T present the 2010 Calling All Innovators-North America contest
Create new apps & games for the Nokia N8 for consumers in U.S. and Canada
$10 million total in prizes - $4M cash, 500 devices, nearly $6M in marketing
Develop with Nokia Qt SDK, Web Runtime, or Java and Publish to Ovi Store
http://p.sf.net/sfu/nokia-dev2dev
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